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(14E)-14-[(3-bromo-4-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C27H18N3O4BrS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-14-[(3-bromo-4-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is not a drug-like molecule.
MolName(14E)-14-[(3-bromo-4-hydroxyphenyl)methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H18N3O4BrS
Smiles[O-][N+](c1cccc(C2N(C(/C(/S3)=C\c(cc4)cc(Br)c4O)=O)C3=NC3=C2CCc2c3cccc2)c1)=O
InChIInChI=1S/C27H18BrN3O4S/c28-21-12-15(8-11-22(21)32)13-23-26(33)30-25(17-5-3-6-18(14-17)31(34)35)20-10-9-16-4-1-2-7-19(16)24(20)29-27(30)36-23/h1-8,11-14,25,32H,9-10H2/t25-/m1/s1
InChIKSXUREMOKUCYGDJ-RUZDIDTESA-N
TotalMolweight560.427
Molweight560.427
MonoisotopicMass559.020138
CLogP5.2653
CLogS-7.104
H Acceptors7
H Donors1
TotalSurfaceArea357.09
Relative PSA0.24954
PolarSurfaceArea124.02
Druglikeness-3.767
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.41667
Fragments1
Non HAtoms36
NonCHAtoms9
Electronegative Atoms9
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Amides1
AcidicOxygens1
StereoConracemate

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